ChemSpider 2D Image | lafutidine | C22H29N3O4S

lafutidine

  • Molecular FormulaC22H29N3O4S
  • Average mass431.548 Da
  • Monoisotopic mass431.187866 Da
  • ChemSpider ID4445337
  • Double-bond stereo - Double-bond stereo


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Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(±)-2-(Furfurylsulfinyl)-N-(4-(4-(piperidinomethyl)-2-pyridyl)oxy-(Z)-2-butenyl)acetamide
(Z)-2-((2-Furanylmethyl)sulfinyl)-N-(4-((4-(1-piperidinylmethyl)-2-pyridinyl)oxy)-2-butenyl)acetamide
118288-08-7 [RN]
2-[(2-Furylmethyl)sulfinyl]-N-[(2Z)-4-{[4-(1-piperidinylmethyl)-2-pyridinyl]oxy}-2-buten-1-yl]acetamid [German] [ACD/IUPAC Name]
2-[(2-Furylmethyl)sulfinyl]-N-[(2Z)-4-{[4-(1-piperidinylmethyl)-2-pyridinyl]oxy}-2-buten-1-yl]acetamide [ACD/IUPAC Name]
2-[(2-Furylméthyl)sulfinyl]-N-[(2Z)-4-{[4-(1-pipéridinylméthyl)-2-pyridinyl]oxy}-2-butén-1-yl]acétamide [French] [ACD/IUPAC Name]
2-[(2-Furylmethyl)sulfinyl]-N-[(2Z)-4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]acetamide
2-[(Furan-2-ylmethyl)sulfinyl]-N-[(2Z)-4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]acetamid
2-[(furan-2-ylmethyl)sulfinyl]-N-[(2Z)-4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]acetamide
7173
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

49S4O7ADLC [DBID]
FRG 8813 [DBID]
UNII:49S4O7ADLC [DBID]
D01131 [DBID]
FRG-8813 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Histamine Receptor TargetMol T0081
    • Bio Activity:

      GPCR/G protein MedChem Express HY-B0160
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-B0160
      Histamine Receptor MedChem Express HY-B0160
      Histamine receptor TargetMol T0081
      Lafutidine, a newly developed histamine H(2)-receptor antagonist, inhibits gastric acid secretion. MedChem Express
      Lafutidine, a newly developed histamine H(2)-receptor antagonist, inhibits gastric acid secretion.; Target: histamine H(2)-receptor; Lafutidine, a newly developed histamine H(2)-receptor antagonist, inhibits gastric acid secretion.It is currently marketed in Japan (Stogar) China (Lemeiting) and India (Lafaxid). MedChem Express HY-B0160
      Lafutidine, a newly developed histamine H(2)-receptor antagonist, inhibits gastric acid secretion.;Target: histamine H(2)-receptorLafutidine, a newly developed histamine H(2)-receptor antagonist, inhibits gastric acid secretion.It is currently marketed in Japan (Stogar) China (Lemeiting) and India (Lafaxid). It not only suppresses gastric acid secretion, but also has cytoprotective properties by the virtue of its property to induce the collagen synthesis in the gastric mucosa. It has a novel mechanism of action in addition to blocking the H2 receptors, it decreases inflammation by modulating calcitonin gene-related peptide (CGRP) and vanilloid receptors. It is also found to stimulate mucin biosynthesis and promote the restitution of damaged mucosa.Lafutidine is absorbed in the small intestine, reaches gastric cells via the systemic circulation, and then directly and rapidly binds to gastric cell histamine H2 receptors, thereby inhibiting the stimulation of cAMP and a resultant de MedChem Express HY-B0160
      Neuroscience TargetMol T0081

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 704.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.7±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.35
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 78.57
Polar Surface Area: 104 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 344.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-014  (Modified Grain method)
    Subcooled liquid VP: 3.03E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.547
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9356e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.554E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -20.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5243
   Biowin2 (Non-Linear Model)     :   0.1150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6642  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1710
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2440
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.04E-009 Pa (3.03E-011 mm Hg)
  Log Koa (Koawin est  ): 22.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  743 
       Octanol/air (Koa) model:  5.32E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.2452 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 362.8452 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.678 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.224 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.814E+005
      Log Koc:  5.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.725 (BCF = 5.31)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+019  hours   (6.343E+017 days)
    Half-Life from Model Lake : 1.661E+020  hours   (6.919E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23e-011       0.539        1000       
   Water     27.6            4.32e+003    1000       
   Soil      72.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.64e+003 hr




                    

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